Structure of PDB 5z68 Chain A Binding Site BS01

Receptor Information
>5z68 Chain A (length=368) Species: 273068 (Caldanaerobacter subterraneus subsp. tengcongensis MB4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYYSMYLKEIFVDNFRNLKKQKLEFCEGVNLIYGLNAQGKSNLLEAIRLL
SMGRSFRGSKMSELVKFDEEYFYVRGLVRSADFYEKKIEFGYKVNGNKVI
KVNGNKLKSTGEILGHFLTVIFSPEDIEIIKEGPSRRRKYLDACISVIDK
NYFFDLLQYNKTLSNRNSLLKKIKEEGKGEDLLEIFDEKLAEYGARIIKV
RNNYLEKLKNSMSKFLMEISNEKLEIIYLNSAGVKEVHEENLIREKLKNR
LTKSLTLDLKYLSTQVGPHREDFKILINGYDSRVYSSQGQKRTAALCLKL
SELEILEEETGEKPVLLLDDVMSELDDNRKKYILKKLEGFQSFITHTSKS
DVEGDCCFKIYDGIVDKL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5z68 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5z68 ATP-dependent conformational change in ABC-ATPase RecF serves as a switch in DNA repair.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R12 N13 L31 N32 A33 G35 K36 S37 N38 V61 F63
Binding residue
(residue number reindexed from 1)		R16 N17 L35 N36 A37 G39 K40 S41 N42 V65 F67
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.89,Kd=1.3uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003697 single-stranded DNA binding
GO:0005524 ATP binding
Biological Process
GO:0000731 DNA synthesis involved in DNA repair
GO:0006260 DNA replication
GO:0006281 DNA repair
GO:0006302 double-strand break repair
GO:0009432 SOS response
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5z68, PDBe:5z68, PDBj:5z68
PDBsum5z68
PubMed29391496
UniProtQ8RDL3|RECF_CALS4 DNA replication and repair protein RecF (Gene Name=recF)

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